[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C21H26N2O3 — CID 11937963

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O3/c24-20(13-26-21(25)11-17-10-14-5-6-15(17)9-14)22-8-7-16-12-23-19-4-2-1-3-18(16)19/h1-4,12,14-15,17,23H,5-11,13H2,(H,22,24)/t14-,15+,17-/m0/s1
InChIKeyFWZRMDQPUIKLGV-UXLLHSPISA-N
MW354.45 g/mol
LogP3.20
Rot. Bonds7

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11937963) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11937963
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O3/c24-20(13-26-21(25)11-17-10-14-5-6-15(17)9-14)22-8-7-16-12-23-19-4-2-1-3-18(16)19/h1-4,12,14-15,17,23H,5-11,13H2,(H,22,24)/t14-,15+,17-/m0/s1
InChIKeyFWZRMDQPUIKLGV-UXLLHSPISA-N
XLogP3.20
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175121
2-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(1H-indol-3-yl)acetyl]acetohydrazide
CID 51166897
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017170
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 11919271
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9337378
(1R,2R,4S)-N-[2-(1H-indol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 11904832
N-[2-(1H-indol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 61258585
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937949
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405572
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556492
2-[acetyl(cyclopropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113158350

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11937963) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is FWZRMDQPUIKLGV-UXLLHSPISA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20(13-26-21(25)11-17-10-14-5-6-15(17)9-14)22-8-7-16-12-23-19-4-2-1-3-18(16)19/h1-4,12,14-15,17,23H,5-11,13H2,(H,22,24)/t14-,15+,17-/m0/s1.
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 354.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11937963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).